Simple exchange hole models for long-range-corrected density functionals
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not straightforward, however, and not even unique, because the latter has a higher information content that has to be recovered in some way. Simple models of the spherically averaged exchange hole as an interpolation between the uniform electron gas limit and a few-term Hermite function are developed here for use with generalized-gradient approximations, so that the energy density of the error-function-weighted Coulomb interaction is given by explicit closed-form expressions in terms of elementary and error functions. For comparison, some new nonoscillatory models in the spirit of earlier works are also built and studied; the energy densities from both kinds of models match rather closely (within less than 5%), but the latter slightly mismatches (by about 1%) the exact uniform electron gas limit.
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American Chemical Society (ACS)
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